2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde

C10H9ClO3 — CID 175350897

IUPAC2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde
SMILESCC1(Cl)Oc2ccccc2C(C=O)O1
InChIInChI=1S/C10H9ClO3/c1-10(11)13-8-5-3-2-4-7(8)9(6-12)14-10/h2-6,9H,1H3
InChIKeyFGTMGHJMDVHUDW-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.25
Rot. Bonds1

About 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde

2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde (PubChem CID 175350897) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde.

Molecular Properties

Compound Name2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde
PubChem CID175350897
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde
SMILESCC1(Cl)Oc2ccccc2C(C=O)O1
InChIInChI=1S/C10H9ClO3/c1-10(11)13-8-5-3-2-4-7(8)9(6-12)14-10/h2-6,9H,1H3
InChIKeyFGTMGHJMDVHUDW-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
CID 175560002
1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene
CID 15106683
spiro[3H-1-benzofuran-2,1'-cyclopentane]-3-carbaldehyde
CID 117046108
3-methyl-1,3-dihydro-2-benzofuran-1-carbaldehyde
CID 149481699
(3S,4R)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134968733
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620580
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde
CID 174608535
(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134962295
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078
(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 177434477

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde?
The IUPAC name of 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde (CID 175350897) is 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde.
What is the SMILES notation for 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde?
The canonical SMILES for 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde is CC1(Cl)Oc2ccccc2C(C=O)O1.
What is the InChIKey of 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde?
The InChIKey is FGTMGHJMDVHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-10(11)13-8-5-3-2-4-7(8)9(6-12)14-10/h2-6,9H,1H3.
What are the key properties of 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde?
2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde has a molecular weight of 212.63 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methyl-4H-1,3-benzodioxine-4-carbaldehyde is sourced from PubChem (CID 175350897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).